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| CAS No.: | 871329-55-4 |
|---|---|
| Name: | 5-CHLORO-2-(ETHOXYCARBONYL)PHENYLBORONIC ACID |
| Molecular Structure: | |
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| Formula: | C9H10BClO |
| Molecular Weight: | 228.44 |
| Synonyms: | [5-Chloro-2-(ethoxycarbonyl)phenyl]boronicacid; |
| Density: | 1.339 g/cm3 |
| Melting Point: | 106-108℃ |
| Boiling Point: | 398.093 °C at 760 mmHg |
| Flash Point: | 194.56 °C |
| PSA: | 66.76000 |
| LogP: | 0.19650 |
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Specification
The Benzoic acid,2-borono-4-chloro-, 1-ethyl ester (9CI), with the CAS registry number 871329-55-4, is also known as 5-Chloro-2-(ethoxycarbonyl)phenylboronic acid. It belongs to the product categories of Blocks; BoronicAcids; Carboxes. This chemical's molecular formula is C9H10BClO and molecular weight is 228.44. What's more, its IUPAC name and systematic name are the same which is called (5-Chloro-2-ethoxycarbonyl-phenyl)boronic acid.
Physical properties about Benzoic acid,2-borono-4-chloro-, 1-ethyl ester (9CI): (1)ACD/LogP: 2.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.138; (4)ACD/LogD (pH 7.4): 1.735; (5)ACD/BCF (pH 5.5): 24.698; (6)ACD/BCF (pH 7.4): 9.779; (7)ACD/KOC (pH 5.5): 343.607; (8)ACD/KOC (pH 7.4): 136.047; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 66.76 Å2; (13)Index of Refraction: 1.544; (14)Molar Refractivity: 53.859 cm3; (15)Molar Volume: 170.616 cm3; (16)Surface Tension: 49.598 dyne/cm; (17)Density: 1.339 g/cm3; (18)Flash Point: 194.56 °C; (19)Enthalpy of Vaporization: 68.404 kJ/mol; (20)Boiling Point: 398.093 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: B(c1cc(ccc1C(=O)OCC)Cl)(O)O
(2) InChI: InChI=1/C9H10BClO4/c1-2-15-9(12)7-4-3-6(11)5-8(7)10(13)14/h3-5,13-14H,2H2,1H3
(3) InChIKey: SGPMCOBGNHZGJJ-UHFFFAOYAQ